SCHEMBL644957

SCHEMBL644957

CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)CCc1cccc(C#N)c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.47
CTSS P25774 8/20 0.46
CTSK P43235 7/20 0.46
PTGES O14684 1/20 0.44
CTSB P07858 4/20 0.43
CA2 P00918 2/20 0.43
CTSL P07711 3/20 0.43
FFAR1 O14842 1/20 0.42
FFAR4 Q5NUL3 1/20 0.42
ADAMTS4 O75173 1/20 0.41
MMP13 P45452 1/20 0.41
ACE P12821 1/20 0.41
APP P05067 1/20 0.41
KLK5 Q9Y337 1/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1680222 1.00 TRPA1 (0.47) TRPA1CTSSCTSKPTGESCTSB
SCHEMBL14726008 0.85 HTRA1 (0.42) CTSKPTGESCTSBCTSLFFAR1
SCHEMBL5778861 0.84 FFAR1 (0.46) CTSKPTGESCTSBCTSLFFAR1
SCHEMBL12807428 0.84 FFAR1 (0.41) CTSSCTSKCTSBCTSLFFAR1
SCHEMBL13309005 0.83 CTSK (0.51) CTSSCTSKCTSBCA2CTSL
SCHEMBL10192143 0.83 CTSK (0.51) CTSSCTSKCTSBCA2CTSL
SCHEMBL645461 0.83 ALDH1A1 (0.49) CTSKCA2ACEKLK5
SCHEMBL12735813 0.83 ALDH1A1 (0.49) CTSKCA2ACEKLK5
SCHEMBL10795527 0.82 CTSS (0.52) CTSSCTSKPTGESCTSBCA2
SCHEMBL4499875 0.80 CTSS (0.53) CTSSCTSKPTGESCTSBCTSL

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 42 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633236-B2 Compounds, compositions and methods CYTOKINETICS, INC. (US) 2014-01-21 US disclosed
US-8633236-B2 Compounds, compositions and methods CYTOKINETICS, INC. (US) 2014-01-21 US disclosed
US-8633236-B2 Compounds, compositions and methods CYTOKINETICS, INC. (US) 2014-01-21 US disclosed
US-20130053436-A1 COMPOUNDS, COMPOSITIONS AND METHODS MCDONALD ANDREW (US) 2013-02-28 US disclosed
US-20130053436-A1 COMPOUNDS, COMPOSITIONS AND METHODS MCDONALD ANDREW (US) 2013-02-28 US disclosed
US-8329928-B2 Compounds, compositions and methods CYTOKINETICS, INCORPORATED (US) 2012-12-11 US disclosed
US-8329928-B2 Compounds, compositions and methods CYTOKINETICS, INCORPORATED (US) 2012-12-11 US disclosed
US-8329928-B2 Compounds, compositions and methods CYTOKINETICS, INCORPORATED (US) 2012-12-11 US disclosed
US-20120209012-A1 COMPOUNDS, COMPOSITIONS AND METHODS MCDONALD ANDREW (US) 2012-08-16 US disclosed
US-20120209012-A1 COMPOUNDS, COMPOSITIONS AND METHODS MCDONALD ANDREW (US) 2012-08-16 US disclosed
US-20090005580-A1 Compounds, compositions and methods CYTOKINETICS, INC. 2009-01-01 US disclosed
EP-1539727-A4 COMPOUNDS, COMPOSITIONS, AND METHODS CYTOKINETICS INC (US) 2007-04-04 EP disclosed
US-20060020008-A1 Treating cell proliferation disorder, anticancer agents CYTOKINETICS, INC. 2006-01-26 US disclosed
US-20060004073-A1 Compounds, compositions, and methods CYTOKINETICS, INC. 2006-01-05 US disclosed
US-6949538-B2 Compounds, compositions, and methods CYTOKINETICS, INC. (US) 2005-09-27 US disclosed
US-6924376-B2 Compounds, compositions and methods CYTOKINETICS, INC. (US) 2005-08-02 US disclosed
EP-1539727-A2 COMPOUNDS, COMPOSITIONS, AND METHODS Cytokinetics, Inc. (US) 2005-06-15 EP disclosed
US-20040116400-A1 Compounds, compositions, and methods CYTOKINETICS, INC. 2004-06-17 US disclosed
US-20040082638-A1 Compounds, compositions and methods CYTOKINETICS, INC. 2004-04-29 US disclosed
WO-2004006865-A2 COMPOUNDS, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. (US) 2004-01-22 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (6 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060020008-A1 Treating cell proliferation disorder, anticancer agents MKI67, PCNA, TK1 TRPA1 4878/4885CTSS 1743/4885CTSK 1412/4885
US-20040082638-A1 Compounds, compositions and methods ALPP, PCNA, MKI67 TRPA1 4838/4885CTSS 1434/4885CTSK 1326/4885
US-20090005580-A1 Compounds, compositions and methods ALPP, PCNA, MKI67 TRPA1 4838/4885CTSS 1434/4885CTSK 1326/4885
US-20120209012-A1 COMPOUNDS, COMPOSITIONS AND METHODS ALPP, PCNA, MKI67 TRPA1 4838/4885CTSS 1434/4885CTSK 1326/4885
US-20130053436-A1 COMPOUNDS, COMPOSITIONS AND METHODS ALPP, PCNA, MKI67 TRPA1 4838/4885CTSS 1434/4885CTSK 1326/4885
US-20060004073-A1 Compounds, compositions, and methods ALPP, PCNA, MKI67 TRPA1 4832/4885CTSS 1307/4885CTSK 1172/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.